ChemSpider 2D Image | S-[(6-Chloro-1,3-benzodioxol-5-yl)methyl] (1R,3S)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbothioate | C18H21ClO3S

S-[(6-Chloro-1,3-benzodioxol-5-yl)methyl] (1R,3S)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbothioate

  • Molecular FormulaC18H21ClO3S
  • Average mass352.875 Da
  • Monoisotopic mass352.089996 Da
  • ChemSpider ID62496949

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,3S)-2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarbothioate de S-[(6-chloro-1,3-benzodioxol-5-yl)méthyle] [French] [ACD/IUPAC Name]
Cyclopropanecarbothioic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, S-[(6-chloro-1,3-benzodioxol-5-yl)methyl] ester, (1R,3S)- [ACD/Index Name]
S-[(6-Chlor-1,3-benzodioxol-5-yl)methyl]-(1R,3S)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarbothioat [German] [ACD/IUPAC Name]
S-[(6-Chloro-1,3-benzodioxol-5-yl)methyl] (1R,3S)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbothioate [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 438.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.9±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 18044.78
ACD/KOC (pH 5.5): 38751.01
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 18044.78
ACD/KOC (pH 7.4): 38751.01
Polar Surface Area: 61 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 272.9±3.0 cm3

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